MMsINC Database Search


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MMsINC code: MMs00136391

Type: Neutral
Formula: C₁₆H₁₈FNO₂

SMILES:

Fc1ccc(cc1)-c1n(CCC)c(cc1)CCC(O)=O

InChI:

InChI=1/C16H18FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5305 kcal/mol

Physical Properties
Molecular Weight: 275.323 g/mol	logS: -3.00696	SlogP: 3.98777	Reactive groups: 0

Topological Properties
Globularity: 0.0513446	Sterimol/B1: 2.10875	Sterimol/B2: 2.95511	Sterimol/B3: 3.06963
Sterimol/B4: 8.15962	Sterimol/L: 15.5526

Surface and Volume Properties
Accessible surface: 503.221	Positive charged surface: 283.437	Negative charged surface: 219.784	Volume: 270.25
Hydrophobic surface: 371.633	Hydrophilic surface: 131.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00136392
ASINEX-ZINC00470213